(2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid

C29H34N4O5S2 — CID 177286317

IUPAC(2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid
SMILESCNc1cc2c(cc1C(=O)N[C@H](C(=O)O)c1ccsc1)S(=O)(=O)N(C)[C@H](C1CCCCC1)CN2c1ccccc1
InChIInChI=1S/C29H34N4O5S2/c1-30-23-16-24-26(15-22(23)28(34)31-27(29(35)36)20-13-14-39-18-20)40(37,38)32(2)25(19-9-5-3-6-10-19)17-33(24)21-11-7-4-8-12-21/h4,7-8,11-16,18-19,25,27,30H,3,5-6,9-10,17H2,1-2H3,(H,31,34)(H,35,36)/t25-,27-/m0/s1
InChIKeyJJKLPAFXMSMFAP-BDYUSTAISA-N
MW582.75 g/mol
LogP5.07
Rot. Bonds7

About (2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid

(2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid (PubChem CID 177286317) has the molecular formula C29H34N4O5S2 and a molecular weight of 582.75 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid
PubChem CID177286317
Molecular FormulaC29H34N4O5S2
Molecular Weight582.75 g/mol
Exact Mass582.20
IUPAC Name(2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid
SMILESCNc1cc2c(cc1C(=O)N[C@H](C(=O)O)c1ccsc1)S(=O)(=O)N(C)[C@H](C1CCCCC1)CN2c1ccccc1
InChIInChI=1S/C29H34N4O5S2/c1-30-23-16-24-26(15-22(23)28(34)31-27(29(35)36)20-13-14-39-18-20)40(37,38)32(2)25(19-9-5-3-6-10-19)17-33(24)21-11-7-4-8-12-21/h4,7-8,11-16,18-19,25,27,30H,3,5-6,9-10,17H2,1-2H3,(H,31,34)(H,35,36)/t25-,27-/m0/s1
InChIKeyJJKLPAFXMSMFAP-BDYUSTAISA-N
XLogP5.07
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 177325084
(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
CID 177286295
5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963717
(2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride
CID 177286320
4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid
CID 177286262
5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid
CID 170963669
4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid
CID 174212275
methyl 2-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzoate
CID 170963853
5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 174211255
3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid
CID 170963512
(2R)-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(nonoxycarbonylamino)butanoic acid
CID 177286315
5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963608

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid?
The IUPAC name of (2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid (CID 177286317) is (2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for (2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid?
The canonical SMILES for (2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid is CNc1cc2c(cc1C(=O)N[C@H](C(=O)O)c1ccsc1)S(=O)(=O)N(C)[C@H](C1CCCCC1)CN2c1ccccc1.
What is the InChIKey of (2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid?
The InChIKey is JJKLPAFXMSMFAP-BDYUSTAISA-N. The full InChI is InChI=1S/C29H34N4O5S2/c1-30-23-16-24-26(15-22(23)28(34)31-27(29(35)36)20-13-14-39-18-20)40(37,38)32(2)25(19-9-5-3-6-10-19)17-33(24)21-11-7-4-8-12-21/h4,7-8,11-16,18-19,25,27,30H,3,5-6,9-10,17H2,1-2H3,(H,31,34)(H,35,36)/t25-,27-/m0/s1.
What are the key properties of (2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid?
(2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid has a molecular weight of 582.75 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 177286317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).